1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone

C15H27N3O2 — CID 138808459

IUPAC1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(CC(=O)N2C[C@H]3CC(O)C[C@H]3C2)CC1
InChIInChI=1S/C15H27N3O2/c1-16-3-2-4-17(6-5-16)11-15(20)18-9-12-7-14(19)8-13(12)10-18/h12-14,19H,2-11H2,1H3/t12-,13+,14?
InChIKeyLMKNKKIVOJRXIZ-PBWFPOADSA-N
MW281.40 g/mol
LogP-0.15
Rot. Bonds2

About 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone

1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 138808459) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID138808459
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(CC(=O)N2C[C@H]3CC(O)C[C@H]3C2)CC1
InChIInChI=1S/C15H27N3O2/c1-16-3-2-4-17(6-5-16)11-15(20)18-9-12-7-14(19)8-13(12)10-18/h12-14,19H,2-11H2,1H3/t12-,13+,14?
InChIKeyLMKNKKIVOJRXIZ-PBWFPOADSA-N
XLogP-0.15
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 138808459) is 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(CC(=O)N2C[C@H]3CC(O)C[C@H]3C2)CC1.
What is the InChIKey of 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is LMKNKKIVOJRXIZ-PBWFPOADSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-16-3-2-4-17(6-5-16)11-15(20)18-9-12-7-14(19)8-13(12)10-18/h12-14,19H,2-11H2,1H3/t12-,13+,14?.
What are the key properties of 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 281.40 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 138808459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).